(2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

C16H12Cl2N4O3S — CID 135765239

IUPAC(2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S/C(=N/N=C\c2ccco2)N1
InChIInChI=1S/C16H12Cl2N4O3S/c17-11-4-3-9(6-12(11)18)20-15(24)13-7-14(23)21-16(26-13)22-19-8-10-2-1-5-25-10/h1-6,8,13H,7H2,(H,20,24)(H,21,22,23)/b19-8-/t13-/m0/s1
InChIKeyWZYNWVLMUUPGDS-YPPWBJDHSA-N
MW411.27 g/mol
LogP3.54
Rot. Bonds4

About (2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

(2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135765239) has the molecular formula C16H12Cl2N4O3S and a molecular weight of 411.27 g/mol. Its IUPAC name is (2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135765239
Molecular FormulaC16H12Cl2N4O3S
Molecular Weight411.27 g/mol
Exact Mass410.00
IUPAC Name(2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S/C(=N/N=C\c2ccco2)N1
InChIInChI=1S/C16H12Cl2N4O3S/c17-11-4-3-9(6-12(11)18)20-15(24)13-7-14(23)21-16(26-13)22-19-8-10-2-1-5-25-10/h1-6,8,13H,7H2,(H,20,24)(H,21,22,23)/b19-8-/t13-/m0/s1
InChIKeyWZYNWVLMUUPGDS-YPPWBJDHSA-N
XLogP3.54
TPSA96.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (CID 135765239) is (2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is O=C1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S/C(=N/N=C\c2ccco2)N1.
What is the InChIKey of (2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is WZYNWVLMUUPGDS-YPPWBJDHSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3S/c17-11-4-3-9(6-12(11)18)20-15(24)13-7-14(23)21-16(26-13)22-19-8-10-2-1-5-25-10/h1-6,8,13H,7H2,(H,20,24)(H,21,22,23)/b19-8-/t13-/m0/s1.
What are the key properties of (2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
(2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 411.27 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135765239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).